(3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide

C21H28N2O2S — CID 42010956

IUPAC(3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N[C@H](C)c1ccc(CC(C)C)cc1)c1cccs1
InChIInChI=1S/C21H28N2O2S/c1-14(2)12-17-7-9-18(10-8-17)15(3)22-21(25)13-19(23-16(4)24)20-6-5-11-26-20/h5-11,14-15,19H,12-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,19+/m1/s1
InChIKeyYYNSLGODXUHIPS-BEFAXECRSA-N
MW372.53 g/mol
LogP4.39
Rot. Bonds8

About (3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide

(3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide (PubChem CID 42010956) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
PubChem CID42010956
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@@H](CC(=O)N[C@H](C)c1ccc(CC(C)C)cc1)c1cccs1
InChIInChI=1S/C21H28N2O2S/c1-14(2)12-17-7-9-18(10-8-17)15(3)22-21(25)13-19(23-16(4)24)20-6-5-11-26-20/h5-11,14-15,19H,12-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,19+/m1/s1
InChIKeyYYNSLGODXUHIPS-BEFAXECRSA-N
XLogP4.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 41358102
4-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-5-phenylpentanoic acid
CID 120547255
(3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 29430333
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 39964074
N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]thiophene-2-carboxamide
CID 8500551
N-[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9437374
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate
CID 60712518
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
(3S)-3-acetamido-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-thiophen-2-ylpropanamide
CID 29418275
N-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]ethyl]-2-methylpropanamide
CID 43039868
N-[(1S)-3-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 2452944

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide (CID 42010956) is (3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide is CC(=O)N[C@@H](CC(=O)N[C@H](C)c1ccc(CC(C)C)cc1)c1cccs1.
What is the InChIKey of (3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?
The InChIKey is YYNSLGODXUHIPS-BEFAXECRSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-14(2)12-17-7-9-18(10-8-17)15(3)22-21(25)13-19(23-16(4)24)20-6-5-11-26-20/h5-11,14-15,19H,12-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,19+/m1/s1.
What are the key properties of (3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?
(3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide has a molecular weight of 372.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 42010956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).